2,3,4-tris(1-adamantyl)-6-tert-butylphenol

C40H56O — CID 87124943

IUPAC2,3,4-tris(1-adamantyl)-6-tert-butylphenol
SMILESCC(C)(C)c1cc(C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c1O
InChIInChI=1S/C40H56O/c1-37(2,3)33-13-32(38-14-23-4-24(15-38)6-25(5-23)16-38)34(39-17-26-7-27(18-39)9-28(8-26)19-39)35(36(33)41)40-20-29-10-30(21-40)12-31(11-29)22-40/h13,23-31,41H,4-12,14-22H2,1-3H3
InChIKeyFKUSKGAMNGUNTN-UHFFFAOYSA-N
MW552.89 g/mol
LogP10.09
Rot. Bonds3

About 2,3,4-tris(1-adamantyl)-6-tert-butylphenol

2,3,4-tris(1-adamantyl)-6-tert-butylphenol (PubChem CID 87124943) has the molecular formula C40H56O and a molecular weight of 552.89 g/mol. Its IUPAC name is 2,3,4-tris(1-adamantyl)-6-tert-butylphenol.

Molecular Properties

Compound Name2,3,4-tris(1-adamantyl)-6-tert-butylphenol
PubChem CID87124943
Molecular FormulaC40H56O
Molecular Weight552.89 g/mol
Exact Mass552.43
IUPAC Name2,3,4-tris(1-adamantyl)-6-tert-butylphenol
SMILESCC(C)(C)c1cc(C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c1O
InChIInChI=1S/C40H56O/c1-37(2,3)33-13-32(38-14-23-4-24(15-38)6-25(5-23)16-38)34(39-17-26-7-27(18-39)9-28(8-26)19-39)35(36(33)41)40-20-29-10-30(21-40)12-31(11-29)22-40/h13,23-31,41H,4-12,14-22H2,1-3H3
InChIKeyFKUSKGAMNGUNTN-UHFFFAOYSA-N
XLogP10.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.89
LogP ≤ 510.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-tris(1-adamantyl)-6-tert-butylphenol?
The IUPAC name of 2,3,4-tris(1-adamantyl)-6-tert-butylphenol (CID 87124943) is 2,3,4-tris(1-adamantyl)-6-tert-butylphenol.
What is the SMILES notation for 2,3,4-tris(1-adamantyl)-6-tert-butylphenol?
The canonical SMILES for 2,3,4-tris(1-adamantyl)-6-tert-butylphenol is CC(C)(C)c1cc(C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c1O.
What is the InChIKey of 2,3,4-tris(1-adamantyl)-6-tert-butylphenol?
The InChIKey is FKUSKGAMNGUNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56O/c1-37(2,3)33-13-32(38-14-23-4-24(15-38)6-25(5-23)16-38)34(39-17-26-7-27(18-39)9-28(8-26)19-39)35(36(33)41)40-20-29-10-30(21-40)12-31(11-29)22-40/h13,23-31,41H,4-12,14-22H2,1-3H3.
What are the key properties of 2,3,4-tris(1-adamantyl)-6-tert-butylphenol?
2,3,4-tris(1-adamantyl)-6-tert-butylphenol has a molecular weight of 552.89 g/mol, XLogP of 10.09, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tris(1-adamantyl)-6-tert-butylphenol is sourced from PubChem (CID 87124943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).